From c4771291650e032e4b67681a99416ebfc2913c1c Mon Sep 17 00:00:00 2001
From: "Steven J. Plimpton" <sjplimp@singsing.sandia.gov>
Date: Fri, 24 Aug 2018 16:17:07 -0600
Subject: [PATCH] real <-> metal unit conversion factors
---
src/MESSAGE/fix_client_md.cpp | 7 +++----
src/MESSAGE/server_md.cpp | 7 +++----
2 files changed, 6 insertions(+), 8 deletions(-)
diff --git a/src/MESSAGE/fix_client_md.cpp b/src/MESSAGE/fix_client_md.cpp
index b85c7f8f76..97d0436a27 100644
--- a/src/MESSAGE/fix_client_md.cpp
+++ b/src/MESSAGE/fix_client_md.cpp
@@ -64,13 +64,12 @@ FixClientMD::FixClientMD(LAMMPS *lmp, int narg, char **arg) :
// unit conversion factors for REAL
// otherwise not needed
+ // message received in METAL units, convert to local REAL units
fconvert = econvert = vconvert = 1.0;
if (units == REAL) {
- // NOTE: still need to set these
- fconvert = 1.0;
- econvert = 1.0;
- vconvert = 1.0;
+ fconvert = econvert = 23.06035;
+ vconvert = 0.986923;
}
}
diff --git a/src/MESSAGE/server_md.cpp b/src/MESSAGE/server_md.cpp
index acdc06a0e9..340431021b 100644
--- a/src/MESSAGE/server_md.cpp
+++ b/src/MESSAGE/server_md.cpp
@@ -55,13 +55,12 @@ ServerMD::ServerMD(LAMMPS *lmp) : Pointers(lmp)
// unit conversion factors for REAL
// otherwise not needed
+ // local computation in REAL units, send message in METAL units
fconvert = econvert = vconvert = 1.0;
if (units == REAL) {
- // NOTE: still need to set these
- fconvert = 1.0;
- econvert = 1.0;
- vconvert = 1.0;
+ fconvert = econvert = 1.0 / 23.06035;
+ vconvert = 1.0 / 0.986923;
}
fcopy = NULL;
--
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